ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate

C14H18O5 — CID 102069340

IUPACethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@](O)(c2ccoc2)C[C@@H]1O
InChIInChI=1S/C14H18O5/c1-3-19-13(16)11-6-9(2)12(15)7-14(11,17)10-4-5-18-8-10/h4-5,8,11-12,15,17H,2-3,6-7H2,1H3/t11-,12-,14+/m0/s1
InChIKeyXCVOFYDKROWMJI-SGMGOOAPSA-N
MW266.29 g/mol
LogP1.36
Rot. Bonds3

About ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate

ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate (PubChem CID 102069340) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate
PubChem CID102069340
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@](O)(c2ccoc2)C[C@@H]1O
InChIInChI=1S/C14H18O5/c1-3-19-13(16)11-6-9(2)12(15)7-14(11,17)10-4-5-18-8-10/h4-5,8,11-12,15,17H,2-3,6-7H2,1H3/t11-,12-,14+/m0/s1
InChIKeyXCVOFYDKROWMJI-SGMGOOAPSA-N
XLogP1.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2S,4S)-2,4-dihydroxy-5-methylidene-2-(2-trimethylsilylfuran-3-yl)cyclohexane-1-carboxylate
CID 10712070
ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499854
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl (2R)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102450742
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
CID 71216496
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl 6-ethyl-6-azaspiro[2.5]octane-2-carboxylate
CID 144539360
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate
CID 167866072
ethyl (2R)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 154935044

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate (CID 102069340) is ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate is C=C1C[C@@H](C(=O)OCC)[C@](O)(c2ccoc2)C[C@@H]1O.
What is the InChIKey of ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate?
The InChIKey is XCVOFYDKROWMJI-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-19-13(16)11-6-9(2)12(15)7-14(11,17)10-4-5-18-8-10/h4-5,8,11-12,15,17H,2-3,6-7H2,1H3/t11-,12-,14+/m0/s1.
What are the key properties of ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate?
ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S)-2-(furan-3-yl)-2,4-dihydroxy-5-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 102069340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).